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Chemical ID: 4824616

c1ccc2c(c1)cccc2C=NNC(=O)c3c(n(nn3)c4c(non4)N)CN5CCc6c5cccc6

Chemical ID:

4824616

Name [?]:

1-(4-amino-1,2,5-oxadiazol-3-yl)-5-(indolin-1-ylmethyl)-N-(1-naphthylmethyleneamino)triazole-4-carboxamide

SMILES [?]:

c1ccc2c(c1)cccc2C=NNC(=O)c3c(n(nn3)c4c(non4)N)CN5CCc6c5cccc6

InChi [?]:

InChI=1/C25H21N9O2/c26-23-24(31-36-30-23)34-21(15-33-13-12-17-7-2-4-11-20(17)33)22(28-32-34)25(35)29-27-14-18-9-5-8-16-6-1-3-10-19(16)18/h1-11,14H,12-13,15H2,(H2,26,30)(H,29,35)

InChi Info:

AuxInfo=1/1/N:1,35,2,34,8,6,36,7,9,3,33,30,29,11,27,5,31,10,4,32,17,16,22,21,14,26,12,20,13,23,25,19,28,18,15,24/rA:36cCCCCCCCCCCCNNCOCCNNNCCNONNCNCCCCCCCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;w11;s12;s13;d14;s14;d16;s17;s18;s16d19;s18;s21;d22;s23;d21s24;s22;s17;s27;s28;s29;s30;s28s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₁N₉O₂
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	12.9982
Area:	685.86
Solvation:	-4.14829
Coulombic:	-54.6546

Bond Count [?]

All:	41
Single:	27
Double:	14
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	479.494
H-Bond Donors:	3
H-Bond Acceptors:	5
XLogP:	5.41
LogP (Chemaxon):	4.19

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value